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Bug #1773

"Lambda" (value of fep-lambdas) is output to log at evey step for every simulation

Added by James Barnett over 4 years ago. Updated almost 4 years ago.

Status:
Closed
Priority:
Normal
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Category:
-
Target version:
Affected version - extra info:
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Description

"Lambda", which seems to be the current value of fep-lambdas, is output to log at every step of every simulation, even in non-free energy simulations and energy minimizations (next to "Time" and "Step"). In the non-free energy case it just ouputs 0.00000 at every step, and even in free energy simulations where mdp options such as "coul-lambdas" and "vdw-lambdas" it just outputs zero if "fep-lambdas" is not used. Additionally in regular free energy simulations the lambda values are constant throughout the simulation, so it would be unncessary to print it every step.

In expanded ensemble simulations it might make sense to print the value, except that it only prints the corresponding value from "fep-lambdas", not "coul-lambdas", "vdw-lambdas", etc. Additionally the expanded ensemble sims output more detail to the log that includes the current lambda values.

Associated revisions

Revision 04212d2b (diff)
Added by James Barnett about 4 years ago

Remove lambda from print_ebin_header.

Fixes #1773.

Change-Id: I7392623e4ead2568c764847a06391f0ddee4ea2c

History

#1 Updated by Gerrit Code Review Bot over 4 years ago

Gerrit received a related DRAFT patchset '2' for Issue #1773.
Uploader: James "Wes" Barnett ()
Change-Id: I7392623e4ead2568c764847a06391f0ddee4ea2c
Gerrit URL: https://gerrit.gromacs.org/4889

#2 Updated by James Barnett over 4 years ago

I wasn't sure if the bot would link the draft (first time trying this out, so bear with me), but that's a possible solution (just not printing it at every step), but others may find printing it in some situations useful.

#3 Updated by Mark Abraham over 4 years ago

Inasmuch as (hopefully better versions of) lambda values are written to the .edr file, there's no need to have it in the .log file.

If there's value in observing any transitions of the lambda value of the simulation reported in the .log file, then that transition event is reasonable to log independently. But frankly, I can't see that that is useful for more than debugging the .mdp input (except expanded ensemble, which takes care of itself).

So I'm fine with removing this

#4 Updated by Mark Abraham about 4 years ago

  • Target version set to 2016

#5 Updated by James Barnett about 4 years ago

  • Status changed from New to Resolved

#6 Updated by Mark Abraham almost 4 years ago

  • Status changed from Resolved to Closed

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